CID 438925

Nsc684441

Structural Information

Molecular Formula
C38H54N6O8S2
SMILES
CC(C)(C)OC(=O)NC(CCSC)C(=O)NCCNC1=C2C(=C(C=C1)NCCNC(=O)C(CCSC)NC(=O)OC(C)(C)C)C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C38H54N6O8S2/c1-37(2,3)51-35(49)43-27(15-21-53-7)33(47)41-19-17-39-25-13-14-26(30-29(25)31(45)23-11-9-10-12-24(23)32(30)46)40-18-20-42-34(48)28(16-22-54-8)44-36(50)52-38(4,5)6/h9-14,27-28,39-40H,15-22H2,1-8H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)
InChIKey
ZQYDFBSKVDYAMJ-UHFFFAOYSA-N
Compound name
tert-butyl N-[1-[2-[[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

786.3445 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.35178 269.4
[M+Na]+ 809.33372 276.5
[M-H]- 785.33722 271.6
[M+NH4]+ 804.37832 274.1
[M+K]+ 825.30766 267.1
[M+H-H2O]+ 769.34176 253.2
[M+HCOO]- 831.34270 274.9
[M+CH3COO]- 845.35835 307.2
[M+Na-2H]- 807.31917 301.8
[M]+ 786.34395 309.3
[M]- 786.34505 309.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.